Natural Product: ENC000750

NPs Basic Information

Download MOL File
Name
1-Bromodocosane
Molecular Formula C22H45Br
IUPAC Name*
1-bromodocosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCBr
InChI
InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3
InChIKey
QYOXLKAKUAASNA-UHFFFAOYSA-N
Synonyms
1-Bromodocosane; 6938-66-5; Docosane, 1-bromo-; Behenyl bromide; Docosyl bromide; n-Docosyl bromide; docosylbromide; EINECS 230-069-4; 2-Chloro-3-pyridineaceticacid; SCHEMBL318151; DTXSID3064510; NSC53991; ZINC6921162; MFCD00013543; NSC 53991; NSC-53991; AKOS015843178; DB-055266; B0392; CS-0152202; FT-0607526; A22880; F11114; EN300-6494012; 5-(p-nitrophenyl)-2-furaldehyde;5-(P-Nitrophenyl)-2-furancarbaldehyde
CAS 6938-66-5
PubChem CID 81355
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organohalogen compounds
      • Class: Organobromides
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Organobromides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 389.5 ALogp: 12.5
HBD: 0 HBA: 0
Rotatable Bonds: 20 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.125

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.162 MDCK Permeability: 0.00000549
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.284
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 98.52%
Volume Distribution (VD): 4.516 Fu: 1.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.076 CYP1A2-substrate: 0.155
CYP2C19-inhibitor: 0.19 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.958
CYP2D6-inhibitor: 0.154 CYP2D6-substrate: 0.045
CYP3A4-inhibitor: 0.167 CYP3A4-substrate: 0.024

ADMET: Excretion

Clearance (CL): 3.451 Half-life (T1/2): 0.022

ADMET: Toxicity

hERG Blockers: 0.41 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.699 AMES Toxicity: 0.056
Rat Oral Acute Toxicity: 0.064 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.968 Carcinogencity: 0.05
Eye Corrosion: 0.993 Eye Irritation: 0.941
Respiratory Toxicity: 0.691
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000442 0.861 D00AOJ 0.861
ENC000449 0.861 D07ILQ 0.512
ENC000923 0.827 D00STJ 0.496
ENC000446 0.827 D00FGR 0.479
ENC000755 0.827 D0Z5SM 0.458
ENC000761 0.819 D05ATI 0.390
ENC000432 0.819 D0O1PH 0.385
ENC001173 0.805 D0T9TJ 0.320
ENC000359 0.795 D0P1RL 0.302
ENC000433 0.795 D0Z1QC 0.295
*Note: the compound similarity was calculated by RDKIT.